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BioLiP

PDB CCD ID: TKH
Number of entries in BioLiP: 1
Chemical formula: C16 H9 Br F2 N2 O
InChI: InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H
InChIKey: JKGCXLJSFUMVNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnc2c3ccc(cc3F)F)Br)C=O
Name:[4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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